X‐ray Rietveld refinement using Debye–Scherrer geometry
X‐ray Rietveld refinement using Debye–Scherrer geometry
复制标题
使用 Debye-Scherrer 几何进行 X 射线 Rietveld 细化
DOI：
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发表时间：
1983
期刊：
影响因子：
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通讯作者：
I. Wood
中科院分区：
文献类型：
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作者：
P. Thompson;I. Wood
本文描述了一种由德拜-谢勒X射线衍射图进行Rietveld精化的方法，其中计算了仪器像差对峰形状和位置的影响，并将其纳入精化模型中。这些像差在以前的Rietveld精化程序中被忽略，可能会在得到的结构参数和非结构参数中产生严重的系统误差。用四种材料(SiO_2、AlPO_4、Al_2O_3、LiTaO_3)得到的结果与单晶值符合得很好，比以前用X射线粉末衍射法得到的结果有了很大提高。
A procedure for Rietveld refinement from Debye–Scherrer X-ray diffraction patterns is described, in which the effects of instrumental aberrations on the peak shapes and positions are calculated and incorporated into the refinement model. These aberrations, neglected in previous Rietveld refinement programs, can produce severe systematic errors in both the structural and non-structural parameters derived. Results presented from four materials (SiO2, AlPO4, Al2O3, LiTaO3) are in good agreement with single-crystal values and are an improvement over those previously obtained by X-ray powder diffraction.